2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]-1,2,4-triazin-3-yl]-4-fluoro-5-imidazol-1-ylphenol

C19H19FN6OS — CID 175841310

IUPAC2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]-1,2,4-triazin-3-yl]-4-fluoro-5-imidazol-1-ylphenol
SMILESOc1cc(-n2ccnc2)c(F)cc1-c1ncc(SC2C[C@H]3CC[C@@H](C2)N3)nn1
InChIInChI=1S/C19H19FN6OS/c20-15-7-14(17(27)8-16(15)26-4-3-21-10-26)19-22-9-18(24-25-19)28-13-5-11-1-2-12(6-13)23-11/h3-4,7-13,23,27H,1-2,5-6H2/t11-,12+,13?
InChIKeyVMCBSFRHNBQMFV-FUNVUKJBSA-N
MW398.47 g/mol
LogP2.94
Rot. Bonds4

About 2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]-1,2,4-triazin-3-yl]-4-fluoro-5-imidazol-1-ylphenol

2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]-1,2,4-triazin-3-yl]-4-fluoro-5-imidazol-1-ylphenol (PubChem CID 175841310) has the molecular formula C19H19FN6OS and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]-1,2,4-triazin-3-yl]-4-fluoro-5-imidazol-1-ylphenol.

Molecular Properties

Compound Name2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]-1,2,4-triazin-3-yl]-4-fluoro-5-imidazol-1-ylphenol
PubChem CID175841310
Molecular FormulaC19H19FN6OS
Molecular Weight398.47 g/mol
Exact Mass398.13
IUPAC Name2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]-1,2,4-triazin-3-yl]-4-fluoro-5-imidazol-1-ylphenol
SMILESOc1cc(-n2ccnc2)c(F)cc1-c1ncc(SC2C[C@H]3CC[C@@H](C2)N3)nn1
InChIInChI=1S/C19H19FN6OS/c20-15-7-14(17(27)8-16(15)26-4-3-21-10-26)19-22-9-18(24-25-19)28-13-5-11-1-2-12(6-13)23-11/h3-4,7-13,23,27H,1-2,5-6H2/t11-,12+,13?
InChIKeyVMCBSFRHNBQMFV-FUNVUKJBSA-N
XLogP2.94
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]-1,2,4-triazin-3-yl]-4-fluoro-5-imidazol-1-ylphenol with MolForge

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Related Compounds

2-[6-(8-azabicyclo[3.2.1]octan-3-ylsulfanyl)-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166580605
2-[6-(3-aminocyclobutyl)sulfanyl-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 162390595
5-imidazol-1-yl-2-[6-[[(1S,3R)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]-1,2,4-triazin-3-yl]phenol
CID 166580362
5-imidazol-1-yl-2-(6-pyrrolidin-3-ylsulfanyl-1,2,4-triazin-3-yl)phenol
CID 155047423
2-[6-[1-[(1R,3S)-3-ethyl-3-methylcyclohexyl]ethenyl]-1,2,4-triazin-3-yl]-4-fluoro-5-imidazol-1-ylphenol
CID 167305253
2-[5-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 167367824
2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166579919
2-[3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 175705093
2-[6-[[(2S,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166580153
2-[3-[[(1S,2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 163959083
5-imidazol-1-yl-2-[6-[1-(2,2,6,6-tetramethylpiperidin-4-yl)ethenyl]-1,2,4-triazin-3-yl]phenol
CID 155047259
6-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]sulfanyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol
CID 166580046

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]-1,2,4-triazin-3-yl]-4-fluoro-5-imidazol-1-ylphenol?
The IUPAC name of 2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]-1,2,4-triazin-3-yl]-4-fluoro-5-imidazol-1-ylphenol (CID 175841310) is 2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]-1,2,4-triazin-3-yl]-4-fluoro-5-imidazol-1-ylphenol.
What is the SMILES notation for 2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]-1,2,4-triazin-3-yl]-4-fluoro-5-imidazol-1-ylphenol?
The canonical SMILES for 2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]-1,2,4-triazin-3-yl]-4-fluoro-5-imidazol-1-ylphenol is Oc1cc(-n2ccnc2)c(F)cc1-c1ncc(SC2C[C@H]3CC[C@@H](C2)N3)nn1.
What is the InChIKey of 2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]-1,2,4-triazin-3-yl]-4-fluoro-5-imidazol-1-ylphenol?
The InChIKey is VMCBSFRHNBQMFV-FUNVUKJBSA-N. The full InChI is InChI=1S/C19H19FN6OS/c20-15-7-14(17(27)8-16(15)26-4-3-21-10-26)19-22-9-18(24-25-19)28-13-5-11-1-2-12(6-13)23-11/h3-4,7-13,23,27H,1-2,5-6H2/t11-,12+,13?.
What are the key properties of 2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]-1,2,4-triazin-3-yl]-4-fluoro-5-imidazol-1-ylphenol?
2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]-1,2,4-triazin-3-yl]-4-fluoro-5-imidazol-1-ylphenol has a molecular weight of 398.47 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]-1,2,4-triazin-3-yl]-4-fluoro-5-imidazol-1-ylphenol is sourced from PubChem (CID 175841310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).